BEGIN:VCALENDAR
VERSION:2.0
CALSCALE:GREGORIAN
PRODID:UW-Madison-Physics-Events
BEGIN:VEVENT
SEQUENCE:0
UID:UW-Physics-Event-8467
DTSTART:20231016T190000Z
DTEND:20231016T200000Z
DTSTAMP:20260413T225821Z
LAST-MODIFIED:20231013T164135Z
LOCATION:Rm. 8335\, Chemistry Bldg.
SUMMARY:Bridging the Quantum-Classical Divide in Molecular Dynamics: T
 he Koopmon Method\, Wisconsin Quantum Institute\, Dr. Paul Bergold \, 
 University of Surrey
DESCRIPTION:Although many-body quantum simulations have greatly benefi
 ted from high-performance computing facilities\, large molecular syste
 ms continue to pose formidable challenges. Mixed quantum-classical mod
 els\, such as Born—Oppenheimer molecular dynamics or Ehrenfest dynam
 ics\, have been proposed to overcome the computational costs of fully 
 quantum approaches. However\, current mixed quantum-classical models t
 ypically suffer from long-standing consistency issues. In this talk\, 
 we present a fully Hamiltonian theory of quantum-classical dynamics ba
 sed on a geometric approach and Koopman wave functions. The resulting 
 model appears to be the first to ensure a series of consistency proper
 ties\, beyond the positivity of quantum and classical densities. We al
 so exploit Lagrangian trajectories to formulate a finite-dimensional c
 losure scheme for numerical implementations\, the "Koopmon method". Nu
 merical experiments demonstrate that the Koopmon method is able to cap
 ture effects beyond Ehrenfest dynamics in both the classical and the q
 uantum sectors.
URL:https://www.physics.wisc.edu/events/?id=8467
END:VEVENT
END:VCALENDAR